Information card for entry 7160887

Structure parameters

• Common name: beta-2-pyridyl aza-BODIPY
• Chemical name: (4,4)-Difluoro[5-phenyl-N-[5-phenyl-3-(2-pyridyl)-2H-pyrrol-2-ylidene-kN]-3-(2-pyridyl)-1H-pyrrol-2-aminato-kN1]boron
• Formula: C30 H20 B F2 N5
• Calculated formula: C30 H20 B F2 N5
• Title of publication: Reactivity of an aza-dipyrrin and an aza-BODIPY motif bearing two 2-pyridyl units: an emissive NNN binding pocket.
• Authors of publication: Gapare, Rosinah Liandrah; Diaz-Rodriguez, Roberto M; Williams, Victoria A.; Atwood, Mark; Cotnam, Michael J.; Hilborn, James W.; Johnson, Erin R.; Robertson, Katherine N.; Thompson, Alison
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 45
• Pages of publication: 10391 - 10397
• a: 14.4995 ± 0.0008 Å
• b: 7.043 ± 0.0004 Å
• c: 23.6436 ± 0.0013 Å
• α: 90°
• β: 101.867 ± 0.001°
• γ: 90°
• Cell volume: 2362.9 ± 0.2 ų
• Cell temperature: 208.15 K
• Ambient diffraction temperature: 208.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No